CID 140611533

C18H21F3N3O2 — CID 140611533

IUPAC—
SMILESCC(=O)N1C[C@@H]2CCN(C(=O)C[C@H]([NH])Cc3cc(F)c(F)cc3F)[C@@H]2C1
InChIInChI=1S/C18H21F3N3O2/c1-10(25)23-8-11-2-3-24(17(11)9-23)18(26)6-13(22)4-12-5-15(20)16(21)7-14(12)19/h5,7,11,13,17,22H,2-4,6,8-9H2,1H3/t11-,13+,17+/m0/s1
InChIKeyFLAHABJLWWOEGB-XTQGRXLLSA-N
MW368.38 g/mol
LogP1.77
Rot. Bonds4

About CID 140611533

CID 140611533 (PubChem CID 140611533) has the molecular formula C18H21F3N3O2 and a molecular weight of 368.38 g/mol.

Molecular Properties

Compound NameCID 140611533
PubChem CID140611533
Molecular FormulaC18H21F3N3O2
Molecular Weight368.38 g/mol
Exact Mass368.16
IUPAC Name—
SMILESCC(=O)N1C[C@@H]2CCN(C(=O)C[C@H]([NH])Cc3cc(F)c(F)cc3F)[C@@H]2C1
InChIInChI=1S/C18H21F3N3O2/c1-10(25)23-8-11-2-3-24(17(11)9-23)18(26)6-13(22)4-12-5-15(20)16(21)7-14(12)19/h5,7,11,13,17,22H,2-4,6,8-9H2,1H3/t11-,13+,17+/m0/s1
InChIKeyFLAHABJLWWOEGB-XTQGRXLLSA-N
XLogP1.77
TPSA64.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

CID 140611509
CID 140611509
CID 140611534
CID 140611534
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
1-[(3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482545
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-methylbutan-1-one;(E)-but-2-enedioic acid
CID 89482692
(3R)-1-[(3aS,6aS)-5-(3-acetylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 54672781
(3R)-1-[(3aS,6aS)-5-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;bis((E)-but-2-enedioic acid)
CID 54675007
1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482740
bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
CID 54674532
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300
bis((3R)-1-[(3aS,6aS)-5-(1-hydroxycyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
CID 54674688
tert-butyl N-[4-oxo-4-[5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123286775

Frequently Asked Questions

What is the IUPAC name of CID 140611533?
The IUPAC name of CID 140611533 (CID 140611533) is not available.
What is the SMILES notation for CID 140611533?
The canonical SMILES for CID 140611533 is CC(=O)N1C[C@@H]2CCN(C(=O)C[C@H]([NH])Cc3cc(F)c(F)cc3F)[C@@H]2C1.
What is the InChIKey of CID 140611533?
The InChIKey is FLAHABJLWWOEGB-XTQGRXLLSA-N. The full InChI is InChI=1S/C18H21F3N3O2/c1-10(25)23-8-11-2-3-24(17(11)9-23)18(26)6-13(22)4-12-5-15(20)16(21)7-14(12)19/h5,7,11,13,17,22H,2-4,6,8-9H2,1H3/t11-,13+,17+/m0/s1.
What are the key properties of CID 140611533?
CID 140611533 has a molecular weight of 368.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140611533 is sourced from PubChem (CID 140611533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).